4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid

C25H24N2O6 — CID 140676091

IUPAC4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid
SMILESCC1(C)c2cc(OCC(=O)N3CCN(C(=O)O)CC3)ccc2C(=O)c2c1oc1ccccc21
InChIInChI=1S/C25H24N2O6/c1-25(2)18-13-15(32-14-20(28)26-9-11-27(12-10-26)24(30)31)7-8-16(18)22(29)21-17-5-3-4-6-19(17)33-23(21)25/h3-8,13H,9-12,14H2,1-2H3,(H,30,31)
InChIKeyVESYXJYAJXVBJF-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.50
Rot. Bonds3

About 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid

4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid (PubChem CID 140676091) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid
PubChem CID140676091
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid
SMILESCC1(C)c2cc(OCC(=O)N3CCN(C(=O)O)CC3)ccc2C(=O)c2c1oc1ccccc21
InChIInChI=1S/C25H24N2O6/c1-25(2)18-13-15(32-14-20(28)26-9-11-27(12-10-26)24(30)31)7-8-16(18)22(29)21-17-5-3-4-6-19(17)33-23(21)25/h3-8,13H,9-12,14H2,1-2H3,(H,30,31)
InChIKeyVESYXJYAJXVBJF-UHFFFAOYSA-N
XLogP3.50
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid (CID 140676091) is 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid is CC1(C)c2cc(OCC(=O)N3CCN(C(=O)O)CC3)ccc2C(=O)c2c1oc1ccccc21.
What is the InChIKey of 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid?
The InChIKey is VESYXJYAJXVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-25(2)18-13-15(32-14-20(28)26-9-11-27(12-10-26)24(30)31)7-8-16(18)22(29)21-17-5-3-4-6-19(17)33-23(21)25/h3-8,13H,9-12,14H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid?
4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,6-dimethyl-11-oxonaphtho[3,2-b][1]benzofuran-8-yl)oxyacetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 140676091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).